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84661-01-8 | Benzeneacetic acid, alpha-hydroxy-, 3-(hydroxymethyl)-3,5-dimethylcyclohexyl ester
CAS No: 84661-01-8 Catalog No: AG0050F2 MDL No:
Product Description
Catalog Number:
AG0050F2
Chemical Name:
Benzeneacetic acid, alpha-hydroxy-, 3-(hydroxymethyl)-3,5-dimethylcyclohexyl ester
CAS Number:
84661-01-8
Molecular Formula:
C17H24O4
Molecular Weight:
292.3701
IUPAC Name:
[3-(hydroxymethyl)-3,5-dimethylcyclohexyl] 2-hydroxy-2-phenylacetate
InChI:
InChI=1S/C17H24O4/c1-12-8-14(10-17(2,9-12)11-18)21-16(20)15(19)13-6-4-3-5-7-13/h3-7,12,14-15,18-19H,8-11H2,1-2H3
InChI Key:
RIRANCGZJVXYIK-UHFFFAOYSA-N
SMILES:
OCC1(C)CC(C)CC(C1)OC(=O)C(c1ccccc1)O
Properties
Complexity:
351
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
292.167g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
292.375g/mol
Monoisotopic Mass:
292.167g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
66.8A^2
Undefined Atom Stereocenter Count:
4
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
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